2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane

C32H47N9O — CID 178005644

About 2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane

2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane (PubChem CID 178005644) has the molecular formula C32H47N9O and a molecular weight of 573.79 g/mol. Its IUPAC name is 2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane.

Molecular Properties

• Compound Name: 2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane
• PubChem CID: 178005644
• Molecular Formula: C32H47N9O
• Molecular Weight: 573.79 g/mol
• Exact Mass: 573.39
• IUPAC Name: 2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane
• SMILES: CC.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CC5CC6(CCN6)C5)CC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C30H41N9O.C2H6/c1-36(2)28(40)25-15-22-18-32-29(35-27(22)39(25)23-5-3-4-6-23)34-26-8-7-24(19-31-26)38-13-11-37(12-14-38)20-21-16-30(17-21)9-10-33-30;1-2/h7-8,15,18-19,21,23,33H,3-6,9-14,16-17,20H2,1-2H3,(H,31,32,34,35);1-2H3
• InChIKey: ICGDIPRTYVGAAE-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.79
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane?

The IUPAC name of 2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane (CID 178005644) is 2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane.

What is the SMILES notation for 2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane?

The canonical SMILES for 2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane is CC.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CC5CC6(CCN6)C5)CC4)cn3)nc2n1C1CCCC1.

What is the InChIKey of 2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane?

The InChIKey is ICGDIPRTYVGAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O.C2H6/c1-36(2)28(40)25-15-22-18-32-29(35-27(22)39(25)23-5-3-4-6-23)34-26-8-7-24(19-31-26)38-13-11-37(12-14-38)20-21-16-30(17-21)9-10-33-30;1-2/h7-8,15,18-19,21,23,33H,3-6,9-14,16-17,20H2,1-2H3,(H,31,32,34,35);1-2H3.

What are the key properties of 2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane?

2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane has a molecular weight of 573.79 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane is sourced from PubChem (CID 178005644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).